| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3417711
Max Phase: Preclinical
Molecular Formula: C16H19F3N2O3
Molecular Weight: 344.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C(=O)O)N1CCCN(C(=O)c2ccccc2C(F)(F)F)CC1
Standard InChI: InChI=1S/C16H19F3N2O3/c1-11(15(23)24)20-7-4-8-21(10-9-20)14(22)12-5-2-3-6-13(12)16(17,18)19/h2-3,5-6,11H,4,7-10H2,1H3,(H,23,24)
Standard InChI Key: BVHDLJQTOYGBKS-UHFFFAOYSA-N
Associated Targets(non-human)
GABA transporter 1 233 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 344.33 | Molecular Weight (Monoisotopic): 344.1348 | AlogP: 2.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.85 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.11 | CX Basic pKa: 8.62 | CX LogP: -0.63 | CX LogD: -0.65 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.91 | Np Likeness Score: -1.61 |
References
| 1. Jurik A, Zdrazil B, Holy M, Stockner T, Sitte HH, Ecker GF.. (2015) A binding mode hypothesis of tiagabine confirms liothyronine effect on γ-aminobutyric acid transporter 1 (GAT1)., 58 (5): [PMID:25679268] [10.1021/jm5015428] |
Source
Source(1):